Chemical ID: 7181842

c1ccc(cc1)N=C2N(C(=O)C(=Cc3ccc(cc3)C(=O)[O-])S2)C4CCCCC4
Chemical ID:
7181842
Name [?]:
4-[(3-cyclohexyl-4-oxo-2-phenylimino-thiazolidin-5-ylidene)methyl]benzoate
SMILES [?]:
c1ccc(cc1)N=C2N(C(=O)C(=Cc3ccc(cc3)C(=O)[O-])S2)C4CCCCC4
InChi [?]:
InChI=1/C23H22N2O3S/c26-21-20(15-16-11-13-17(14-12-16)22(27)28)29-23(24-18-7-3-1-4-8-18)25(21)19-9-5-2-6-10-19/h1,3-4,7-8,11-15,19H,2,5-6,9-10H2,(H,27,28)/p-1
InChi Info:
AuxInfo=1/1/N:1,27,2,6,26,28,3,5,25,29,15,19,16,18,13,14,17,4,24,12,10,20,8,7,9,11,21,22,23/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(27,28)/rA:29nCCCCCCNCNCOCCCCCCCCCOO-SCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s17;d20;s20;s8s12;s9;s24;s25;s26;s27;s24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H21N2O3S-
All Atoms:50
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:-29.3508
Area:578.306
Solvation:-43.8084
Coulombic:-27.5474
Bond Count [?]
All:32
Single:22
Double:10
Rotors:4
Chiral:2
Rigid Segments:5
Chemical Properties
Molecular Weight:405.491
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:4.2
LogP (Chemaxon):5.37

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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